11-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 397044
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc(c(c(c1)CC=C)O)OCC
• Canonical SMILES: CCOc1cc(cc(c1O)CC=C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c1-3-5-10-6-11(7-16(17(10)24)26-4-2)18-20-12-8-14-15(9-13(12)21-18)23-19(25)22-14/h3,6-9,24H,1,4-5H2,2H3,(H,20,21)(H2,22,23,25)
• InChIKey: KXMWVEGDRIQBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-[3-ethoxy-4-hydroxy-5-(prop-2-en-1-yl)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(3-allyl-5-ethoxy-4-hydroxyphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.428752
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.4480414
• LogD (pH = 7.4): 3.4465365
• Log P: 3.45058
• 摩尔折射率: 111.4869 cm^3
• 极化性: 38.5821 Å^3
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 4.01
• LOG S: -6.29
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5